Ab initio study on the Be2F4, Mg2F4 dimers, on the mixed dimers BeMgF4 and LiNaF2 and on the Li2BeF4, LiBCl4 and LiAlCl4 ion-pairs

Ramondo, Fabio; Bencivenni, L.; Spoliti, M.

doi:10.1016/0166-1280(92)87139-q

Cited by 22 publications

(28 citation statements)

References 24 publications

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“…10 However, in the gas phase BeH 2 occurs in the form of linear H-Be-H molecules, and IR studies support the existence of a dimer with bridging H atoms. 12 Further, the molecule of LiF has shown a bond distance of 1.564 Å, 11 and the experimental structural data of BeF 2 have been previously published 13 (see Table 1). Finally, the X-ray structure of LiCH 3 reveals a tetrahedral array of Li atoms with a methyl group above each face.…”

Section: Introductionmentioning

confidence: 87%

Inverse Hydrogen-Bonded Complexes

1997

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A theoretical study of the linear and multiple approximation in a series of complexes formed by molecules with electron-rich hydrogen atoms has been carried out. The interaction energy (taking into account the zero-point energy and the basis set superposition error), the atomic charges, and the electron density of the monomers and complexes have been evaluated at the MP2/6-311++G** level. The linear complexes, which show a strong similarity to the standard hydrogen bonds except for the reverse direction of the electron transfer, could be defined as inverse hydrogen bonds.

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Section: Introductionmentioning

confidence: 87%

Inverse Hydrogen-Bonded Complexes

1997

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“…Results are summarized in Table 1. Due to the strong ionic nature of the bonds connected to the Li + ion, the difference between these values is rather small (relative to the difference gained with the HF/SCF calculations in ref 11…”

Section: Resultsmentioning

confidence: 93%

“…Ramondo et al investigated11 the energy difference between the bidentate isomer of LiAlCl 4 with C 2 v symmetry and the tridentate isomer with C 3 v symmetry (Figure 1) by Hartree–Fock self‐consistent field calculations. By using basis sets of 3‐21G* and 6‐31G* quality, they reported an energy difference of 7 and 11 kJ mol –1 , respectively.…”

Section: Resultsmentioning

confidence: 99%

Formation and Stability of the Gaseous Species LiAlCl₄, Li₂AlCl₅ and LiAl₂Cl₇ – Mass Spectrometric and Quantum Chemical Studies

et al. 2008

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The formation of the gaseous species LiCl, Li2Cl2, AlCl3 and LiAlCl4 was shown by mass spectrometric studies of the reaction of solid LiCl with gaseous AlCl3 at 575 °C. Besides AlCl3 and Al2Cl6, the gas complexes LiAlCl4, Li2AlCl5 and LiAl2Cl7 were formed during the evaporation of liquefied LiAlCl4. The structures of the molecules under discussion were computed by quantum chemical DFT studies. Thermodynamic data of these molecules were determined by experimental methods (mass spectrometry), and the results were confirmed by theoretical calculations. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)

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“…The calculations were performed using the MOLPRO-2002 package of ab initio programs. 62 As has been found at the lower levels of theory, [53][54][55][56] the BeF 2 molecule is predicted by the CCSD͑T͒ method to be linear at equilibrium. The calculated equilibrium BeF bond length and total energy are listed in Table I.…”

Section: Ab Initio Prediction Of the Vibration-rotation Energy Lementioning

confidence: 95%

“…The value of 1 was estimated to be 680 cm −1 by Snelson 15 from the valence force constants and 594± 60 cm −1 by Vogt et al 52 based on the force constants estimated from electrondiffraction results. There are only a few calculations at correlated levels of theory [53][54][55][56] on the structure and vibrational frequencies of BeF 2 . In the recent study by Lee and Wright, 56 the best theoretical value for the equilibrium BeF bond length was estimated to be 1.380± 0.005 Å, and the 1 , 2 , and 3 harmonic frequencies were predicted to be in the ranges of 715-733, 345-357, and 1555-1597 cm −1 , respectively.…”

Section: Introductionmentioning

confidence: 99%

The vibration-rotation emission spectrum of hot BeF2

Shayesteh

Bernath

et al. 2005

The Journal of Chemical Physics

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The high-resolution infrared emission spectrum of BeF2 vapor at 1000 degrees C was rotationally analyzed with the assistance of large-scale ab initio calculations using the coupled-cluster method including single and double excitations and perturbative inclusion of triple excitations, in conjunction with correlation-consistent basis sets up to quintuple-zeta quality. The nu3 fundamental band, the nu1+nu2, nu1+nu3, and 2nu2+nu3 combination bands, and 18 hot bands were assigned. The symmetric stretching (nu1), bending (nu2), and antisymmetric stretching (nu3) mode frequencies were determined to be 769.0943(2), 342.6145(3), and 1555.0480(1) cm-1, respectively, from the band origins of the nu3, nu1+nu3, and nu1+nu2 bands. The observed vibrational term values and B rotational constants were fitted simultaneously to an effective Hamiltonian model with Fermi resonance taken into account, and deperturbed equilibrium vibrational and rotational constants were obtained for BeF2. The equilibrium rotational constant (Be) was determined to be 0.235 354(41) cm-1, and the associated equilibrium bond distance (re) is 1.3730(1) A. The results of our ab initio calculations are in remarkably good agreement with those of our experiment, and the calculated value was 1.374 A for the equilibrium bond distance (re). As in the isoelectronic CO2 molecule, the Fermi resonance in BeF2 is very strong, and the interaction constant k122 was found to be 90.20(4) cm-1.

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Ab initio study on the Be2F4, Mg2F4 dimers, on the mixed dimers BeMgF4 and LiNaF2 and on the Li2BeF4, LiBCl4 and LiAlCl4 ion-pairs

Cited by 22 publications

References 24 publications

Inverse Hydrogen-Bonded Complexes

Inverse Hydrogen-Bonded Complexes

Formation and Stability of the Gaseous Species LiAlCl₄, Li₂AlCl₅ and LiAl₂Cl₇ – Mass Spectrometric and Quantum Chemical Studies

The vibration-rotation emission spectrum of hot BeF2

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Ab initio study on the Be2F4, Mg2F4 dimers, on the mixed dimers BeMgF4 and LiNaF2 and on the Li2BeF4, LiBCl4 and LiAlCl4 ion-pairs

Cited by 22 publications

References 24 publications

Inverse Hydrogen-Bonded Complexes

Inverse Hydrogen-Bonded Complexes

Formation and Stability of the Gaseous Species LiAlCl4, Li2AlCl5 and LiAl2Cl7 – Mass Spectrometric and Quantum Chemical Studies

The vibration-rotation emission spectrum of hot BeF2

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Formation and Stability of the Gaseous Species LiAlCl₄, Li₂AlCl₅ and LiAl₂Cl₇ – Mass Spectrometric and Quantum Chemical Studies